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ASINEX-ZINC00852788

 MMsINC code: MMs00193332
Type: Neutral
Formula: C20H17ClN2O6
SMILES:   Clc1cc(cc(OC)c1O)\C=C\1/C(=O)N(c2ccc(OCC)cc2)C(=O)NC/1=O
InChI:   InChI=1/C20H17ClN2O6/c1-3-29-13-6-4-12(5-7-13)23-19(26)14(18(25)22-20(23)27)8-11-9-15(21)17(24)16(10-11)28-2/h4-10,24H,3H2,1-2H3,(H,22,25,27)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.817 g/mol  logS: -5.32928  SlogP: 3.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502288  Sterimol/B1: 3.03447  Sterimol/B2: 3.79175  Sterimol/B3: 4.9018
  Sterimol/B4: 6.08676  Sterimol/L: 19.8164 
 
 Surface and Volume Properties
  Accessible surface: 658.742  Positive charged surface: 396.525  Negative charged surface: 262.217  Volume: 357
  Hydrophobic surface: 457.166  Hydrophilic surface: 201.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.